CID 54687912

2(5h)-furanone, 5-butyl-3-(cyclopropylphenylmethyl)-4-hydroxy-

Structural Information

Molecular Formula
C18H22O3
SMILES
CCCCC1C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C18H22O3/c1-2-3-9-14-17(19)16(18(20)21-14)15(13-10-11-13)12-7-5-4-6-8-12/h4-8,13-15,19H,2-3,9-11H2,1H3
InChIKey
JZGDRJLJFAPHIT-UHFFFAOYSA-N
Compound name
2-butyl-4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 161.8
[M+Na]+ 309.14612 169.8
[M-H]- 285.14962 171.5
[M+NH4]+ 304.19072 172.8
[M+K]+ 325.12006 166.2
[M+H-H2O]+ 269.15416 155.2
[M+HCOO]- 331.15510 181.9
[M+CH3COO]- 345.17075 202.4
[M+Na-2H]- 307.13157 162.6
[M]+ 286.15635 165.9
[M]- 286.15745 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.